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MMsINC code: MMs00702636

Type: Tautomer
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCC

InChI:

InChI=1/C19H19BrN2O3/c1-3-21-19(24)17(12-13-4-10-16(25-2)11-5-13)22-18(23)14-6-8-15(20)9-7-14/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.467 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.51083	SlogP: 3.3647	Reactive groups: 0

Topological Properties
Globularity: 0.0620353	Sterimol/B1: 3.50164	Sterimol/B2: 3.50572	Sterimol/B3: 5.41901
Sterimol/B4: 8.72111	Sterimol/L: 16.4199

Surface and Volume Properties
Accessible surface: 627.906	Positive charged surface: 344.959	Negative charged surface: 282.947	Volume: 347.75
Hydrophobic surface: 533.376	Hydrophilic surface: 94.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00702635
CHEMBRIDGE-ZINC02115958